The REsource for Materials Informatics (REMI) will host a diverse collection of scripting notebooks (Jupyter, Matlab LiveScripts, etc.) for collecting, pre-processing, analyzing, and visualizing materials data. Notebooks are curated using tags aligned to Materials Science and Data Science topics. REMI emerged from the realization that both experts and novices wanted examples of using machine learning for science. Meanwhile, lots of experts are developing digital notebooks (e.g. Jupyter) to demonstrate step-by-step data collection, pre-processing, analysis and visualization.

The NIST DART-MS Forensics Database is an evaluated collection of in-source collisionally-induced dissociation (is-CID) mass spectra of compounds of interest to the forensics community (e.g. seized drugs, cutting agents, etc.). The is-CID mass spectra were collected using Direct Analysis in Real-Time (DART) Mass Spectrometry (MS), either by NIST scientists or by contributing agencies noted per compound. The database is provided as a general-purpose structure data file (.SDF).

Data set from peer-reviewed publication: D. M. Bailey et al., Precision spectroscopy of nitrous oxide isotopocules with a cross-dispersed spectrometer and a mid-infrared frequency comb, Analytical Chemistry, 92, 13759-13766 (2020).

Atomic Bose-Einstein condensates (BECs) are widely investigated systems that exhibit quantum phenomena on a macroscopic scale. For example, they can be manipulated to contain solitonic excitations including conventional solitons, vortices, and many more. Broadly speaking, solitonic excitations are solitary waves that retain their size and shape and often propagate at a constant speed. They are present in many systems, at scales ranging from microscopic, to terrestrial and even astronomical.

This database gives hydrogen-deuterium exchange mass spectrometry (HDX-MS) data from measurements of three purified IgG1 glycoform samples, predominantly G0F, G2F, and SAF, in isolation and in complexation with the high-affinity receptor, Fc(gamma)RIa (CD64). The IgG1 antibody used in this study, aIL8hFc, is a murine-human chimeric IgG1, which inhibits IL-8 binding to human neutrophils.

Data set from peer-reviewed publication: A. J. Fleisher et al., Absolute 13C/12C Isotope Amount Ratio for Vienna Pee Dee Belemnite from Infrared Absorption Spectroscopy, Nature Physics. Measurements of isotope ratios are predominantly made with reference to standard specimens that have been characterized in the past. In the 1950s, the carbon isotope ratio was referenced to a belemnite sample collected by Heinz Lowenstam and Harold Urey in South Carolina?s Pee Dee region.

This data collection contains 5,228 infrared spectra of different compounds along with chemical structures for most of them. Spectra are provided on a CD-ROM in the JCAMP-DX (Joint Committee for Atomic and Molecular Physical Data 'Data Exchange') format. Chemical structures are provided in the MOL-file format. The IR data originated from two sources, from the so-called 'EPA Vapor-Phase IR Library' and from NIST laboratories.

The atomic weights are available for elements 1 through 118 and isotopic compositions or abundances are given when appropriate. Version 3.0.

This resource consists of methods for matrix-assisted laser desorption ionization (MALDI) mass spectrometry on a wide variety of synthetic polymers. The methods are taken from the peer-review scientific literature. The database covers the period from 1988, the year of Tanaka's first paper on the subject, through 2011. Each recipe comes with a literature citation and associated digital object identifier (DOI) when available. The database currently contains entries for over 1250 polymer/matrix combinations.

This database is the product of a multi-year, comprehensive evaluation and expansion of the world's most widely used mass spectral reference library.